1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid

C23H19F3N2O4 — CID 59271764

IUPAC1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1c2ccccc2CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC(F)F
InChIInChI=1S/C23H19F3N2O4/c1-11-14-5-3-2-4-12(14)9-27(11)19-17(24)8-15-18(21(19)32-23(25)26)28(13-6-7-13)10-16(20(15)29)22(30)31/h2-5,8,10-11,13,23H,6-7,9H2,1H3,(H,30,31)/t11-/m1/s1
InChIKeySAOHWXDEABXOPI-LLVKDONJSA-N
MW444.41 g/mol
LogP4.86
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59271764) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID59271764
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1c2ccccc2CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC(F)F
InChIInChI=1S/C23H19F3N2O4/c1-11-14-5-3-2-4-12(14)9-27(11)19-17(24)8-15-18(21(19)32-23(25)26)28(13-6-7-13)10-16(20(15)29)22(30)31/h2-5,8,10-11,13,23H,6-7,9H2,1H3,(H,30,31)/t11-/m1/s1
InChIKeySAOHWXDEABXOPI-LLVKDONJSA-N
XLogP4.86
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70887217
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid
CID 23650271
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
CID 53476272
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 19358317
7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 57005912

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 59271764) is 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H]1c2ccccc2CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC(F)F.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SAOHWXDEABXOPI-LLVKDONJSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-11-14-5-3-2-4-12(14)9-27(11)19-17(24)8-15-18(21(19)32-23(25)26)28(13-6-7-13)10-16(20(15)29)22(30)31/h2-5,8,10-11,13,23H,6-7,9H2,1H3,(H,30,31)/t11-/m1/s1.
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).